2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C33H35FN6O4 — CID 54596654

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C33H35FN6O4/c1-37-19-22(14-27(32(37)42)36-31-7-6-24(18-35-31)38-10-12-44-13-11-38)25-16-23(34)17-29(26(25)20-41)40-9-8-39-28-5-3-2-4-21(28)15-30(39)33(40)43/h6-7,14-19,41H,2-5,8-13,20H2,1H3,(H,35,36)
InChIKeyMSSIQYXMQRYYEA-UHFFFAOYSA-N
MW598.68 g/mol
LogP4.00
Rot. Bonds6

About 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54596654) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54596654
Molecular FormulaC33H35FN6O4
Molecular Weight598.68 g/mol
Exact Mass598.27
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C33H35FN6O4/c1-37-19-22(14-27(32(37)42)36-31-7-6-24(18-35-31)38-10-12-44-13-11-38)25-16-23(34)17-29(26(25)20-41)40-9-8-39-28-5-3-2-4-21(28)15-30(39)33(40)43/h6-7,14-19,41H,2-5,8-13,20H2,1H3,(H,35,36)
InChIKeyMSSIQYXMQRYYEA-UHFFFAOYSA-N
XLogP4.00
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54596654) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is MSSIQYXMQRYYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-37-19-22(14-27(32(37)42)36-31-7-6-24(18-35-31)38-10-12-44-13-11-38)25-16-23(34)17-29(26(25)20-41)40-9-8-39-28-5-3-2-4-21(28)15-30(39)33(40)43/h6-7,14-19,41H,2-5,8-13,20H2,1H3,(H,35,36).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 598.68 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 54596654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).